N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide

C22H26N4O3 — CID 171140745

IUPACN-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3noc4c3CC(C)(C)CC4)cn2)cc1
InChIInChI=1S/C22H26N4O3/c1-4-28-17-7-5-15(6-8-17)13-26-14-16(12-23-26)24-21(27)20-18-11-22(2,3)10-9-19(18)29-25-20/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,24,27)
InChIKeyAYMSWEKIFGXSAW-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide

N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide (PubChem CID 171140745) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
PubChem CID171140745
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3noc4c3CC(C)(C)CC4)cn2)cc1
InChIInChI=1S/C22H26N4O3/c1-4-28-17-7-5-15(6-8-17)13-26-14-16(12-23-26)24-21(27)20-18-11-22(2,3)10-9-19(18)29-25-20/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,24,27)
InChIKeyAYMSWEKIFGXSAW-UHFFFAOYSA-N
XLogP4.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140598
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253431
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid
CID 146137575
N-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140753
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide (CID 171140745) is N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide is CCOc1ccc(Cn2cc(NC(=O)c3noc4c3CC(C)(C)CC4)cn2)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide?
The InChIKey is AYMSWEKIFGXSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-28-17-7-5-15(6-8-17)13-26-14-16(12-23-26)24-21(27)20-18-11-22(2,3)10-9-19(18)29-25-20/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide?
N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).